ABINIT Discussion Forums

hi,

I am interested in computing some statistics over the wavefunctions when
abinit is done. I'd like to avoid the WFK file and just use the memory buffer
when abinit is finished with the final SCF iteration. I don't want to do a
lot of abinit development and am looking for a quick entry point to access
the WFK memory structures, e.g. a simple call out to my library just before
some clean up in abinit. What sort of quick start native plugin docs/examples
are there? What is a good place for such a call out and what are the WFK
memory structures called?

Any pointers or tips would be appreciated.

thanks,

matt

Hi Matt,

inside the code the variable is called cg. If you run in parallel it will be distributed so this may be a pain.

The easiest for you will be to run cut3d on the WFK file - there are options for output to ascii of different coefficients (real, imag, both, norm). You may have to script the calls to cut3d to extract all the bands and k-points you want, but it's easier than hacking abinit.

Further, depending on what you want to get out, you might hack cut3d directly (for wf analysis the subroutine is called wffile.F90). There the wf are read in, eventually FFTed to real space, and analysed/output/dissected, which sounds like what you want to do as well. You can insert a new option there to do your own statistics.

cheers

Matthieu